[3-[[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,4-dihydroxyphenyl] acetate

Details

• Internal ID: 65108937-143b-4de2-a9a7-ebb5977bf013
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [3-[[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,4-dihydroxyphenyl] acetate
• InChI: InChI=1S/C23H32O4/c1-14-7-6-8-20-22(14,4)12-11-15(2)23(20,5)13-17-18(25)9-10-19(21(17)26)27-16(3)24/h7,9-10,15,20,25-26H,6,8,11-13H2,1-5H3/t15-,20-,22+,23+/m0/s1
• InChI Key: ZTUULPCNZNZEMI-BCYJOIKISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₄
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.36
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.7467	74.67%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7463	74.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	-	0.3190	31.90%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8849	88.49%
P-glycoprotein inhibitior	-	0.5689	56.89%
P-glycoprotein substrate	-	0.8280	82.80%
CYP3A4 substrate	+	0.6275	62.75%
CYP2C9 substrate	+	0.6048	60.48%
CYP2D6 substrate	-	0.8127	81.27%
CYP3A4 inhibition	-	0.8761	87.61%
CYP2C9 inhibition	-	0.6071	60.71%
CYP2C19 inhibition	-	0.5976	59.76%
CYP2D6 inhibition	-	0.9019	90.19%
CYP1A2 inhibition	+	0.6167	61.67%
CYP2C8 inhibition	+	0.5560	55.60%
CYP inhibitory promiscuity	-	0.6418	64.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9843	98.43%
Carcinogenicity (trinary)	Non-required	0.6651	66.51%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.7635	76.35%
Skin irritation	-	0.6399	63.99%
Skin corrosion	-	0.9584	95.84%
Ames mutagenesis	-	0.7966	79.66%
Human Ether-a-go-go-Related Gene inhibition	+	0.8576	85.76%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5834	58.34%
skin sensitisation	-	0.7141	71.41%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6127	61.27%
Acute Oral Toxicity (c)	III	0.4584	45.84%
Estrogen receptor binding	+	0.7153	71.53%
Androgen receptor binding	+	0.6955	69.55%
Thyroid receptor binding	+	0.7075	70.75%
Glucocorticoid receptor binding	+	0.7479	74.79%
Aromatase binding	+	0.6431	64.31%
PPAR gamma	+	0.6636	66.36%
Honey bee toxicity	-	0.8301	83.01%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5805	58.05%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.69%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.25%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.01%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.46%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.78%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.25%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.72%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.42%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.27%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.68%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.61%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.00%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162848144
• LOTUS: LTS0129472
• wikiData: Q105383231